3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 14191
• Molecular Formular: C16H27NO3
• Molecular Mass: 281.39048
• Monoisotopic Mass: 281.19909373
• SMILES: C1(C(C(CC1)(C(=O)O)C)(C)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C16H27NO3/c1-15(2)12(9-10-16(15,3)14(19)20)13(18)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: WJKKPHPXUYORRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(cyclohexylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-Cyclohexylcarbamoyl-1,2,2-trimethyl-cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD00584210
• PubChem SID: 160977498
• PubChem CID: 2837985

CALCULATED PROPERTIES

• Acid pKa: 4.5881333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0662382
• LogD (pH = 7.4): 0.2908693
• Log P: 3.027417
• Molar Refractivity: 76.7426 cm^3
• Polarizability: 30.472713 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false